Data Types List

Here are the data types with brief descriptions:

[detail level 12]

►Nalchemy_module	ALCHEMY integral module
Calchemyintegral
►Narpackdiagonalizer_module	Diagonalizer type using Arpack backend
Carpackdiagonalizer
►Nbasecorepotential_module	Base type for core potentials
Cbasecorepotential
Cgeneric_ecp	Main build routine of the hamiltonian
Cgeneric_energy
Cgeneric_input	Main build routine of the hamiltonian
►Nbaseintegral_module	Base integral module
Cbaseintegral
Cgeneric_destroy
Cgeneric_finalize
Cgeneric_geometries
Cgeneric_get
Cgeneric_initialize
Cgeneric_load
►Nbasemanager_module	Base manager type
Cbasemanager	This is a simple class to handle memory management tracking
►Nbasematrix_module	Base matrix module
Cbasematrix	Base matrix type
Cgeneric_clear
Cgeneric_construct
Cgeneric_destroy
Cgeneric_get
Cgeneric_insert
►Nbasempi_module	Base MPI module
Cbasempi	Base MPI type
►Nci_hamiltonian_module	Target CI Hamiltonian module
Ctarget_ci_hamiltonian	Hamiltonian type
►Ncontracted_hamiltonian_module	Contracted Hamiltonian module
Ccontracted_hamiltonian	Computation of Hamiltonian
►Ncontracted_symbolic_module	Symbolic module
Ccontractedsymbolicelementvector	This class handles the storage symbolic elements
►Ncsf_module	CSF module
Ccsfmanager	Configuration state function factory
Ccsfobject	Single configuration state function
Ccsforbital	Single determinant
►Ndavidsondiagonalizer_module	Diagonalizer type using Davidson backend
Cdavidsondiagonalizer
►Ndiagonalizer_module	Base type for all diagonalizers
Cbasediagonalizer
Cgeneric_diagonalize
►Ndiagonalizerresult_module	Diagonalizer result data object
Cdiagonalizerresult	Output from diagonalization
Cexport_eigenvalues	Build routine of the hamiltonian
Chandle_eigenvalues	Main build routine of the hamiltonian
Chandle_eigenvector	Main build routine of the hamiltonian
►Ndistributedmatrix_module	Distributed matrix module
Cdistributedmatrix	Distributed matrix type
►Nelpadiagonalizer_module	Diagonalizer type using ELPA backend
Celpadiagonalizer	Diagonalizer class
►Nelpamatrix_module	ELPA matrix module
Celpamatrix	ELPA distributed matrix
►Nhamiltonian_module	Base Hamiltonian module
Cbasehamiltonian	This is an abstract class that contains the majority of functionality required to construct hamiltonians
Cgeneric_build	Main build routine of the hamiltonian
►Nlapackdiagonalizer_module	Diagonalizer type using LAPACK backend
Clapackdiagonalizer
►Nmatrixcache_module	Matrix cache module
Cmatrixarray
Cmatrixcache	This handles the matrix elements and also expands the vector size if we have reached max capacity
►Nmatrixelement_module	Matrix element module
Cmatrixelementvector	This handles the matrix elements and also expands the vector size if we have reached max capacity
►Nmemorymanager_module	Memory manager module
Cmemorymanager	This is a simple class to handle memory management tracking
►Nmolprocorepotential_module	MOLPRO core potentials
Cmolprocorepotential
►Noptions_module	Options module
Coptions	Calculation setup for a single Hamiltonian diagonalization
Coptionsset	MPI-SCATCI input
Cphase	?
►Norbital_module	Target CI Hamiltonian module
Corbitaltable	This class generates the molecular and spin orbitals, stores them and generates symblic elements from determinants
Cspinorbital	This type holds a single spin orbital
►Nparallelization_module	Distribution of processes into a grid
Cprocessgrid	MPI process grid layout
►Npostprocessing_module	Further processing of the diagonalization results
Couterinterface	SWINTERF-inspired post-processing object
►Nscalapackdiagonalizer_module	Diagonalizer type using ScaLAPACK backend
Cscalapackdiagonalizer
►Nscalapackmatrix_module	ScaLAPACK matrix module
Cscalapackmatrix
►Nslepcdavidsondiagonalizer_module	Diagonalizer type using SLEPc (Davidson) backend
Cslepcdavidsondiagonalizer
►Nslepcdiagonalizer_module	Diagonalizer type using SLEPc backend
Cslepcdiagonalizer
►Nslepcmatrix_module	SLEPc matrix module
Ccsrformat
Cslepcmatrix
►Nsolutionhandler_module	Solution handler module
Csolutionhandler	Solution writer
►Nsweden_module	SWEDEN integral module
Cswedenintegral
►Nsymbolic_module	Symbolic module
Csymbolicelementvector	This class handles the storage symbolic elements
►Ntarget_rmat_ci_module	Target Rmat CI module
Ctarget_rmat_ci	This class handles the storage of target CI coefficients
►Ntiming_module	Timing module
Ctime_data
Ctimer
►Nukrmol_module	UKRmol+ integral module
Cukrmolintegral
►Nuncontracted_hamiltonian_module	Uncontracted Hamiltonian module
Cuncontracted_hamiltonian
►Nwritermatrix_module	Write matrix module
Cwritermatrix	Matrix associated with a disk drive